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Sm2Mg3Ni2

Alexandria ALEX

Alex-ID: agm009353609 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Mg3Ni2
Alex-ID
agm009353609
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
155.41
ų
晶胞参数 a
6.5723
Å
晶胞参数 b
6.5723
Å
晶胞参数 c
7.4039
Å
α 角
61.84
°
β 角
118.16
°
γ 角
146.04
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Mg3Ni2
Sm
2.00 · 28.6%
Mg
3.00 · 42.9%
Ni
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0267
eV/atom
形成能
-0.2316
eV/atom
校正后总能量
-27.4201
eV
原始总能量
-27.4201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0428
eV
费米能级态密度
5.3838
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_1732_spg12

分解产物

SmMg2Ni Sm2MgNi2

计算时间

2025-01-15 02:40:37

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009353609).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm009353609
data_agm009353609
_cell_length_a     6.57229
_cell_length_b     6.57229
_cell_length_c     7.40390
_cell_angle_alpha  61.84196
_cell_angle_beta   118.15804
_cell_angle_gamma  146.03596
_cell_volume       155.40546
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.62430 0.37570 0.25272 1.00000
  Sm2 Sm 0.37570 0.62430 0.74728 1.00000
  Mg1 Mg 0.32221 0.67779 0.17595 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.67779 0.32221 0.82405 1.00000
  Ni1 Ni 0.06919 0.93081 0.92355 1.00000
  Ni2 Ni 0.93081 0.06919 0.07645 1.00000
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